Geometric and electronic characteristics of active sites on TiO2-supported Au nano-catalysts: insights from first principles
Literature Information
Siris Laursen, Suljo Linic
Quantum chemical and ab initio thermodynamic calculations were used to investigate the mechanism of CO oxidation on Au/TiO2 and the geometric and electronic character of active sites. We show that CO oxidation over Au/TiO2 might proceed via a two site mechanism with oxygen adsorbing and dissociating at the Au/oxide interface or the perimeter of Au particles and CO adsorbing on Au sites away from the interface. The electronic fingerprint of active Au is a function of external conditions, and it is likely that most Au atoms are populated by CO and electronically neutral. Under highly oxidizing conditions, the Au/oxide interface can accommodate oxygen adsorbates, and these Au atoms will have a cationic fingerprint due to their interaction with oxygen. The choice of precursors used to synthesize catalysts as well as the catalyst preparation and pretreatment procedures significantly affect the electronic characteristics and catalytic activity of Au nano-structures. Based on our first-principles analysis we propose a hypothesis that might help us understand these experimental observations.
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.
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